Monte Carlo Simulations of Water under Supercritical Conditions. II. Convergence Characteristics and the System Size Effects
Open Access
- 1 September 1992
- journal article
- Published by Walter de Gruyter GmbH in Zeitschrift für Naturforschung A
- Vol. 47 (9) , 992-998
- https://doi.org/10.1515/zna-1992-0910
Abstract
The size dependence and convergence rates of thermodynamic averages during Monte Carlo simulations of supercritical water in a wide range of densities have been analysed and compared with simulations under normal conditions. It is shown that the fluctuations of internal energy (enthalpy) in NPT-ensemble Monte Carlo simulations of high-temperature water are strongly correlated with fluctuations of volume and the convergence of the thermodynamic averaging under such conditions depends on the frequency of volume-changing moves and may be considerably improved by increasing this frequency by a factor of 3 - 10 relative to generally accepted valuesKeywords
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